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Test Suite and Sample InputsΒΆ

PSI4 is distributed with an extensive test suite, which can be found in psi4/tests. After building the source code, these can automatically be run by running make tests in the compilation directory. Sample input files can be found in the the psi4/samples subdirectory of the top-level Psi directory. The samples and a brief description are provided below.

Sample inputs accessible through interfaced executables are bulleted below.

Sample inputs for PSI4 as distributed are below.

Input File Description
omp2-grad1 OMP2 cc-pVDZ gradient for the H2O molecule.
cisd-h2o+-2 6-31G** H2O+ Test CISD Energy Point
props1 RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
tu3-h2o-opt Optimize H2O HF/cc-pVDZ
fci-tdm-2 BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
pywrap-checkrun-uhf This checks that all energy methods can run with a minimal input and set symmetry.
cc49 EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
dft-freq Frequencies for H2O B3LYP/6-31G* at optimized geometry
mcscf2 TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
mp2_5-grad1 MP2.5 cc-pVDZ gradient for the H2O molecule.
fd-gradient SCF STO-3G finite-difference tests
omp3-2 OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
dft3 DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals.
scf-guess-read Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
mints6 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
omp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
omp3-grad1 OMP3 cc-pVDZ gradient for the H2O molecule.
dfmp2-1 Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.
pywrap-checkrun-rohf This checks that all energy methods can run with a minimal input and set symmetry.
pywrap-opt-sowreap Finite difference optimization, run in sow/reap mode.
fci-h2o-fzcv 6-31G H2O Test FCI Energy Point
mints4 A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.
dft-dldf Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)
matrix1 An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.
psimrcc-ccsd_t-1 Mk-MRCCSD(T) single point. ^1A_1 CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
rasci-h2o RASCI/6-31G** H2O Energy Point
ghosts Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.
dft1 DFT Functional Test
omp2-4 SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
cepa0-grad2 CEPA cc-pVDZ gradient for the NO radical
psimrcc-sp1 Mk-MRCCSD single point. ^3 \Sigma ^- O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
dcft5 DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient.
ocepa1 OCEPA cc-pVDZ energy for the H2O molecule.
omp2_5-1 OMP2 cc-pVDZ energy for the H2O molecule.
fnocc2 Test G2 method for H2O
omp2-2 OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
tu2-ch2-energy Sample UHF/6-31G** CH2 computation
sapt2 SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.
cisd-opt-fd H2O CISD/6-31G** Optimize Geometry by Energies
cc8a ROHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
tu5-sapt Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
rasci-ne Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double.
cc13a UHF-CCSD(T)/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
props2 DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer.
mrcc3 CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.
cc29 CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
zaptn-nh2 ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
cc51 EOM-CC3/cc-pVTZ on H2O
castup1 Test of SAD/Cast-up (mainly not dying due to file weirdness)
fd-freq-energy SCF STO-3G finite-difference frequencies from energies
scf6 Tests RHF/ROHF/UHF SCF gradients
scf1 RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
cc43 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
pywrap-alias Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
psimrcc-ccsd_t-2 Mk-MRCCSD(T) single point. ^1A_1 CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
adc1 ADC/6-31G** on H2O
dft-pbe0-2 Internal match to psi4, test to match to literature values in litref.in/litref.out
dft-psivar HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly.
frac Carbon/UHF Fractionally-Occupied SCF Test Case
cc36 CC2(RHF)/cc-pVDZ energy of H2O.
cc30 CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
castup3 SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local.
cc35 CC3(ROHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
omp2-grad2 OMP2 cc-pVDZ gradient for the NO radical
dfomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
dcft3 DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.
mints8 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
fci-dipole 6-31G H2O Test FCI Energy Point
cc41 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
omp2-3 OMP2 cc-pVDZ energy for the NO radical
psimrcc-fd-freq1 Mk-MRCCSD single point. ^3 \Sigma ^- O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
pywrap-checkrun-convcrit Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.
cc22 ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in ^{3}B_1 CH2.
pywrap-basis SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.
ocepa3 OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
cc44 Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core.
pywrap-db3 Test that Python Molecule class processes geometry like psi4 Molecule class.
psithon1 Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
fci-h2o 6-31G H2O Test FCI Energy Point
pywrap-cbs1 Various basis set extrapolation tests
cc4 RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler.
cepa1 cc-pvdz H2O Test CEPA(1) Energy
cc11 Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
dcft1 DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.
cc23 ROHF-EOM-CCSD/DZ analytic gradient lowest ^{2}B_1 state of H2O+ (A1 excitation)
adc2 ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
dfomp2-4 OMP2 cc-pVDZ energy for the NO molecule.
cc42 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
scf5 Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
cc31 CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
mpn-bh MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)
cc9a ROHF-CCSD(T) cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
mrcc4 CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC
cc16 UHF-B-CCD(T)/cc-pVDZ ^{3}B_1 CH2 single-point energy (fzc, MO-basis \langle ab|cd \rangle )
omp3-5 SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc24 Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
fnocc4 Test FNO-DF-CCSD(T) energy
fci-h2o-2 6-31G H2O Test FCI Energy Point
psimrcc-ccsd_t-3 Mk-MRCCSD(T) single point. ^1A_1 CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
sapt1 SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.
gibbs Test Gibbs free energies at 298 K of N2, H2O, and CH4.
dcft2 DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.
omp2_5-2 OMP2 cc-pVDZ energy for the H2O molecule.
sad1 Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.
cc21 ROHF-EOM-CCSD/DZ analytic gradient lowest ^{2}A_1 excited state of H2O+ (B1 excitation)
scf3 are specified explicitly.
cc9 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
cc48 reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc17 Single point energies of multiple excited states with EOM-CCSD
cc50 EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
dft2 DFT Functional Test
dcft-grad1 DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
cc12 Single point energies of multiple excited states with EOM-CCSD
pywrap-db1 Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.
dfscf-bz2 Benzene Dimer DF-HF/cc-pVDZ
opt2 SCF DZ allene geometry optimzation, with Cartesian input
dcft6 DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.
cc33 CC3(UHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
tu6-cp-ne2 Example potential energy surface scan and CP-correction for Ne2
cc52 CCSD Response for H2O2
cc10 ROHF-CCSD cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical
props3 DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
omp2-5 SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
mp2-grad1 MP2 cc-pVDZ gradient for the H2O molecule.
pywrap-db2 Database calculation, run in sow/reap mode.
fd-freq-gradient-large SCF DZ finite difference frequencies by energies for C4NH4
psimrcc-ccsd_t-4 Mk-MRCCSD(T) single point. ^1A_1 O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
opt1-fd SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
opt6 Various constrained energy minimizations of HOOH with cc-pvdz RHF
ocepa-grad1 OCEPA cc-pVDZ gradient for the H2O molecule.
cc2 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
fnocc1 Test QCISD(T) for H2O/cc-pvdz Energy
cisd-h2o-clpse 6-31G** H2O Test CISD Energy Point with subspace collapse
cc46 EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
ocepa2 OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
omp3-4 SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc6 Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
cc3 cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
omp2_5-grad1 OMP2.5 cc-pVDZ gradient for the H2O molecule.
cepa0-grad1 CEPA0 cc-pVDZ gradient for the H2O molecule.
pywrap-all Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients.
cc14 ROHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
mp2-grad2 MP2 cc-pVDZ gradient for the NO radical
dcft4 DCFT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms.
cc27 Single point gradient of 1-1B2 state of H2O with EOM-CCSD
sapt5 SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
dft-b2plyp Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.
opt2-fd SCF DZ allene geometry optimzation, with Cartesian input
pubchem1 Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, at the UHF an ROHF levels of theory.
mcscf1 ROHF 6-31G** energy of the ^{3}B_1 state of CH2, with Z-matrix input. The occupations are specified explicitly.
mrcc2 CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).
mints5 Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
opt4 SCF cc-pVTZ geometry optimzation, with Z-matrix input
omp3-3 OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
ci-multi BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
fd-freq-gradient STO-3G frequencies for H2O by finite-differences of gradients
cc40 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
dft-grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
ocepa-grad2 OCEPA cc-pVDZ gradient for the NO radical
opt1 SCF STO-3G geometry optimzation, with Z-matrix input
cisd-h2o+-0 6-31G** H2O+ Test CISD Energy Point
mints2 A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.
dfmp2-4 conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
cc54 CCSD dipole with user-specified basis set
psimrcc-fd-freq2 Mk-MRCCSD frequencies. ^1A_1 O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
mints1 Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.
cisd-sp 6-31G** H2O Test CISD Energy Point
omp3-grad2 OMP3 cc-pVDZ gradient for the NO radical
pywrap-molecule Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
mp3-grad2 MP3 cc-pVDZ gradient for the NO radical
cc34 RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
dfomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
cc5 RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
cc5a RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
omp3-1 OMP3 cc-pVDZ energy for the H2O molecule
cc19 CCSD/cc-pVDZ dipole polarizability at two frequencies
cc26 Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
cc1 RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
mp3-grad1 MP3 cc-pVDZ gradient for the H2O molecule.
sapt3 SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.
mints3 Test individual integral objects for correctness.
cc25 Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
cdomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
scf2 RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
cc32 CC3/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
rasci-c2-active 6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC
mom Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
cc55 EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
castup2 SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global.
psithon2 Accesses basis sets, databases, plugins, and executables in non-install locations
mrcc1 CCSDT cc-pVDZ energy for the H2O molecule using MRCC
fd-freq-energy-large SCF DZ finite difference frequencies by energies for C4NH4
cc37 CC2(UHF)/cc-pVDZ energy of H2O+.
dft1-alt DFT Functional Test
opt7 Various constrained energy minimizations of HOOH with cc-pvdz RHF. For the “frozen” bonds, angles and dihedrals, these coordinates are constrained to remain at their initial values. For “fixed” bonds, angles, or dihedrals, the equilibrium (final) value of the coordinate is provided by the user.
tu4-h2o-freq Frequencies for H2O HF/cc-pVDZ at optimized geometry
dfmp2-2 Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.
dfomp2-3 OMP2 cc-pVDZ energy for the H2O molecule.
opt3 SCF cc-pVDZ geometry optimzation, with Z-matrix input
cc4a RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
mp2_5-grad2 MP2.5 cc-pVDZ gradient for the NO radical
cisd-sp-2 6-31G** H2O Test CISD Energy Point
cc53 Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
omp2_5-grad2 OMP2.5 cc-pVDZ gradient for the NO radical
cc8c ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
fci-tdm He2+ FCI/cc-pVDZ Transition Dipole Moment
cc28 CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
cepa2 cc-pvdz H2O Test ACPF Energy/Properties
cisd-h2o+-1 6-31G** H2O+ Test CISD Energy Point
fnocc3 Test FNO-QCISD(T) computation
opt5 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
pywrap-checkrun-rhf This checks that all energy methods can run with a minimal input and set symmetry.
cc38 RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
cepa3 cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
cdomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
mcscf3 RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
tu1-h2o-energy Sample HF/cc-pVDZ H2O computation
dfmp2-3 DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
cc13 UHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
cc45 RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
mp2-def2 Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
psimrcc-pt2 Mk-MRPT2 single point. ^1A_1 F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
scf-bz2 Benzene Dimer Out-of-Core HF/cc-pVDZ
sapt4 SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations.
cc15 RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \langle ab|cd \rangle)
cc47 EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
ocepa-freq1 OCEPA cc-pVDZ freqs for C2H2
dcft7 DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
cc8 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
mp2-1 All-electron MP2 6-31G** geometry optimization of water
cc18 RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
scf11-freq-from-energies Test frequencies by finite differences of energies for planar C4NH4 TS
pywrap-freq-e-sowreap Finite difference of energies frequency, run in sow/reap mode.
scf4 RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is apecified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.
min_input This checks that all energy methods can run with a minimal input and set symmetry.
cc39 RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
cc8b ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.

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